Study-unit THEORETICAL METHODS FOR MOLECULAR DYNAMICS
| Course name | Chemical sciences |
|---|---|
| Study-unit Code | GP004037 |
| Curriculum | Comune a tutti i curricula |
| Lecturer | Andrea Lombardi |
| Lecturers |
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| Hours |
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| CFU | 6 |
| Course Regulation | Coorte 2023 |
| Supplied | 2024/25 |
| Supplied other course regulation | |
| Learning activities | Affine/integrativa |
| Area | Attività formative affini o integrative |
| Sector | CHIM/03 |
| Type of study-unit | Opzionale (Optional) |
| Type of learning activities | Attività formativa monodisciplinare |
| Language of instruction | English |
| Contents | The course provides the background knowledge of methods of molecular dynamics. Survey of classical mechanics. Coordinate systems. Potential energy landscapes. Microcanonical and canonical molecular dynamics simulations. Collision dynamics |
| Reference texts | Lecture notes and references will be provided by the teacher |
| Educational objectives | Background knowledges of basic and advanced methods and mathematical and computational tools of molecular dynamics, from classical (many-body) and quantum (few-body) viewpoints. Practical sessions will be dedicated to parctical applications |
| Prerequisites | The background knowledge acquired in the courses of Physycs, Mathematics and "Fondamenti di Chimica Quantistica" are required for a successful completion of the course |
| Teaching methods | Lectures covering all the arguments of the course. Practical sessions will be carried out on the main arguments of the course, using laptop computers |
| Other information | Period: October-December 2024. Where: Library room, third floor of the Dipartimento di Chimica Biologia e Biotecnologie, Via Elce di Sotto 8 |
| Learning verification modality | Seminar presentation (lasting approximately 30/40 minutes) about one of the arguments of the syllabus and questions. For information about support to students with disabilities see http://www.unipg.it/disabilita-e-dsa |
| Extended program | Survey of classical mechanics for molecular dynamics. Coordinate systems. Normal modes. Potential energy landscapes of clusters and complex molecules. Zero-gradient points and their classification and representation. Hessian matrix. Steepest descent pathways. Microcanonical and canonical molecular dynamics simulations. Collision dynamics: classical and quantum approaches. Reactive collision dynamics: coordinates and basis sets. Laboratory sessions |
| Obiettivi Agenda 2030 per lo sviluppo sostenibile |